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Commits on Jan 4, 2024

• - Fix references to 'removed_residues'

  Show description for c4d0695
  althea-hansel

  committed
  c4d0695

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• Add option to write vina-style fridbox text file

  althea-hansel

  committed
  399ef0d

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Commits on Dec 30, 2023

• Update README.md with Prody installation instructions

  diogomart

  authored
  40e621a

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Commits on Dec 26, 2023

• check meeko prop in RDKitMolCreate.combine_mols()

  diogomart

  committed
  9e8a7ad

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Commits on Dec 9, 2023

• minor fixes

  diogomart

  committed
  54a69c0

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Commits on Dec 8, 2023

• minor fixes post-refactoring

  diogomart

  committed
  27d9ff5

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Commits on Dec 4, 2023

• keep Hs for distance to grid box faces

  diogomart

  committed
  0482f5d

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Commits on Nov 30, 2023

• minor fixes to mk_prepare_receptor.py

  diogomart

  committed
  40871fc

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• update version strings to v0.6.0-alpha.1

  diogomart

  committed
  712ea0d

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• commented out reactive docking in mk_prepare_receptor.py

  diogomart

  committed
  87de37c

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• fix forgotten -alpha in version strings

  diogomart

  committed
  7bb7ce6

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• update version strings from v0.5.0 to v0.6.0-alpha

  diogomart

  committed
  d077d35

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• minor enhancement to mk_prepare_receptor.py

  diogomart

  committed
  2e3010a

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• Merge branch 'chorizo-restructure-dev' into develop

  diogomart

  committed
  b4059e4

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• test passing on linux

  diogomart

  committed
  1e4a427

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Commits on Nov 29, 2023

• updated test data

  psharma-sr

  committed
  3bf67f3

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• modified tests to use new pdb_string input

  psharma-sr

  committed
  26b8b48

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• Merge branch 'chorizo-restructure-dev' of github.com:forlilab/PrivateMeeko into chorizo-restructure-dev

  psharma-sr

  committed
  0111883

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• some bugfixes, uncommented a test assert

  psharma-sr

  committed
  8e066f9

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• minor fixes to mk_prepare_receptor, add MG, fix a dsolv par

  diogomart

  committed
  a82359d

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Commits on Nov 28, 2023

• light bugfixing, added comments

  psharma-sr

  committed
  875a56b

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• fixes to mutation functionality and marking user deleted residues as deleted

  psharma-sr

  committed
  708aad7

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Commits on Nov 27, 2023

• merged beoids into chorizo-restructure

  psharma-sr

  committed
  8c9ecaf

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• test changes and bugfixes

  psharma-sr

  committed
  50029da

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• bugfixes, tests added

  psharma-sr

  committed
  e0e32f5

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Commits on Nov 26, 2023

• avoid division by zero with charge_model zero

  diogomart

  committed
  03c6edf

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Commits on Nov 25, 2023

• allow unspecified chiral in openff mol

  diogomart

  committed
  3c3ef66

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Commits on Nov 20, 2023

• example for mk_prepare_receptor.py

  diogomart

  committed
  7be2b1e

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Commits on Nov 18, 2023

• molsetup atom types from UniqAtomTyper

  diogomart

  committed
  85b9f1c

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Commits on Nov 17, 2023

• UniqAtomParams: from_dict() and get_indices_from_atom_params()

  diogomart

  committed
  42c5a88

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Commits on Nov 15, 2023

• Allow reference ligand to be given as multiple different filetypes

  althea-hansel

  committed
  f154d91

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Commits on Nov 14, 2023

• rotamers in molsetup

  diogomart

  committed
  408e01d

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Commits on Nov 10, 2023

• set is_sidechain in chorizo's molsetups

  diogomart

  committed
  805262a

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Commits on Nov 7, 2023

• quickly adding replacements for temp vlaues

  psharma-sr

  committed
  658a2bd

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• updates to data structures, some beginning docstrings, starting test framework

  psharma16

  committed
  6f66e60

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